7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C14H14F2N2O2S — CID 138696488

IUPAC7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2c(F)c(F)ccc12
InChIInChI=1S/C14H14F2N2O2S/c15-10-2-1-9-13(12(10)16)17-11(18-14(9)19)7-21-8-3-5-20-6-4-8/h1-2,8H,3-7H2,(H,17,18,19)
InChIKeyZEMVMUHHJYFVFX-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.61
Rot. Bonds3

About 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696488) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696488
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2c(F)c(F)ccc12
InChIInChI=1S/C14H14F2N2O2S/c15-10-2-1-9-13(12(10)16)17-11(18-14(9)19)7-21-8-3-5-20-6-4-8/h1-2,8H,3-7H2,(H,17,18,19)
InChIKeyZEMVMUHHJYFVFX-UHFFFAOYSA-N
XLogP2.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696770
7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696777
7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696904
5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697243
2-[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]acetaldehyde
CID 170748896
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one
CID 170749553
7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696992
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride
CID 170749371
2-[[4-(aminomethyl)cyclohexyl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138696746
5-fluoro-7-[[(3R,4S)-4-fluoropyrrolidin-3-yl]methoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696698

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696488) is 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2c(F)c(F)ccc12.
What is the InChIKey of 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is ZEMVMUHHJYFVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-10-2-1-9-13(12(10)16)17-11(18-14(9)19)7-21-8-3-5-20-6-4-8/h1-2,8H,3-7H2,(H,17,18,19).
What are the key properties of 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 312.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).